N-(2,2-dimethoxyethyl)-2-isocyanoacetamide

C7H12N2O3 — CID 108814821

IUPACN-(2,2-dimethoxyethyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCC(OC)OC
InChIInChI=1S/C7H12N2O3/c1-8-4-6(10)9-5-7(11-2)12-3/h7H,4-5H2,2-3H3,(H,9,10)
InChIKeyBZVYZDFUMQMOOS-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.36
Rot. Bonds5

About N-(2,2-dimethoxyethyl)-2-isocyanoacetamide

N-(2,2-dimethoxyethyl)-2-isocyanoacetamide (PubChem CID 108814821) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2-isocyanoacetamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2-isocyanoacetamide
PubChem CID108814821
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC NameN-(2,2-dimethoxyethyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCC(OC)OC
InChIInChI=1S/C7H12N2O3/c1-8-4-6(10)9-5-7(11-2)12-3/h7H,4-5H2,2-3H3,(H,9,10)
InChIKeyBZVYZDFUMQMOOS-UHFFFAOYSA-N
XLogP-0.36
TPSA51.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(2,2-dimethoxyethyl)-2-isocyanoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2-isocyanoacetamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-2-isocyanoacetamide (CID 108814821) is N-(2,2-dimethoxyethyl)-2-isocyanoacetamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2-isocyanoacetamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2-isocyanoacetamide is [C-]#[N+]CC(=O)NCC(OC)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2-isocyanoacetamide?
The InChIKey is BZVYZDFUMQMOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-8-4-6(10)9-5-7(11-2)12-3/h7H,4-5H2,2-3H3,(H,9,10).
What are the key properties of N-(2,2-dimethoxyethyl)-2-isocyanoacetamide?
N-(2,2-dimethoxyethyl)-2-isocyanoacetamide has a molecular weight of 172.18 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2-isocyanoacetamide is sourced from PubChem (CID 108814821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).